160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.299400 0.000000 0.000000 }, { 5.698461 14.198563 0.000000 }, { 4.561356 3.084348 17.651508 }] Tb 15.431824 0.939101 1.836463 2.107309 Tb 16.659225 1.769059 6.989291 2.107308 Tb 10.127393 16.343810 15.815045 2.107309 Tb 8.899992 15.513852 10.662217 2.107308 H 5.285833 10.789055 3.800370 0.120780 H 4.589882 8.675624 4.324619 0.108267 H 3.826249 7.977184 0.481886 0.104762 H 9.068857 13.165025 17.609144 0.103110 H 14.730180 15.867589 16.011683 0.108792 H 17.015301 16.005805 16.046986 0.108001 H 6.543188 0.969109 1.694545 0.111331 H 4.265810 0.720262 1.708666 0.120329 H 3.408244 3.680551 1.618643 0.118246 H 4.274100 5.772312 1.108515 0.117094 H 18.333217 7.137196 4.661763 0.112698 H 17.437058 5.080809 5.163066 0.114233 H 11.297011 14.853759 5.025384 0.120780 H 13.517591 14.712459 4.501135 0.108267 H 14.450201 15.161004 8.343868 0.104762 H 12.244320 15.312244 8.868118 0.103110 H 7.627579 11.064875 10.465579 0.108792 H 6.648186 8.995655 10.430276 0.108001 H 19.942064 10.029308 7.131209 0.111331 H 21.021245 12.050135 7.117088 0.120329 H 18.593370 13.948595 7.207111 0.118246 H 16.329617 13.924144 7.717239 0.117094 H 9.826440 1.384991 4.163991 0.112698 H 12.068650 1.450740 3.662688 0.114233 H 20.273384 6.493856 13.851138 0.120780 H 20.969335 8.607287 13.326889 0.108267 H 21.732968 9.305727 17.169622 0.104762 H 16.490360 4.117886 0.042364 0.103110 H 10.829037 1.415322 1.639825 0.108793 H 8.543916 1.277106 1.604522 0.108001 H 19.016029 16.313802 15.956963 0.111331 H 21.293407 16.562649 15.942842 0.120329 H 22.150973 13.602360 16.032865 0.118246 H 21.285117 11.510599 16.542993 0.117094 H 7.226000 10.145715 12.989745 0.112699 H 8.122159 12.202102 12.488442 0.114233 H 14.262206 2.429152 12.626124 0.120780 H 12.041626 2.570452 13.150373 0.108267 H 11.109016 2.121907 9.307640 0.104762 H 13.314897 1.970667 8.783390 0.103110 H 17.931638 6.218036 7.185929 0.108793 H 18.911031 8.287256 7.221232 0.108001 H 5.617153 7.253603 10.520299 0.111331 H 4.537972 5.232776 10.534420 0.120329 H 6.965847 3.334316 10.444397 0.118246 H 9.229600 3.358767 9.934269 0.117094 H 15.732777 15.897920 13.487517 0.112699 H 13.490567 15.832171 13.988820 0.114233 C 5.260947 12.092290 1.491552 0.672122 C 4.895581 10.688627 1.819870 -0.030731 C 4.968368 10.228855 3.129612 -0.084009 C 4.570398 8.952117 3.436749 -0.149990 C 4.144121 8.063845 2.472976 0.079000 C 4.117039 8.540038 1.159704 -0.148576 C 4.505746 9.808443 0.845507 -0.099239 C 8.306979 13.752660 0.005295 0.675528 C 9.796333 13.867981 0.017652 -0.032680 C 15.145569 16.351240 16.691266 -0.094908 C 16.519794 16.448715 16.696561 -0.156120 C 12.609646 14.117137 0.005295 0.077484 C 6.131543 0.487990 1.013197 -0.154485 C 4.758810 0.346004 1.013197 -0.086321 C 2.066013 2.826742 3.756241 0.670645 C 2.679850 4.148063 3.449105 -0.047731 C 3.322038 4.375398 2.231151 -0.097838 C 3.840953 5.638740 1.920484 -0.150769 C 3.713932 6.684627 2.803059 0.084745 C 18.393022 6.449326 4.040430 -0.151298 C 17.869569 5.209813 4.349332 -0.089422 C 10.096817 15.362262 7.334202 0.672122 C 11.535568 15.178525 7.005884 -0.030731 C 11.935147 14.939728 5.696142 -0.084009 C 13.268249 14.833525 5.389005 -0.149990 C 14.251380 14.898281 6.352778 0.079000 C 13.819538 15.100780 7.666050 -0.148575 C 12.497620 15.212475 7.980247 -0.099239 C 7.421382 13.153827 8.820459 0.675529 C 6.759629 11.814590 8.808102 -0.032681 C 7.024012 10.859517 9.785996 -0.094909 C 6.421702 9.620477 9.780701 -0.156120 C 5.480546 9.296504 8.820459 0.077484 C 20.541888 10.232135 7.812557 -0.154485 C 21.184950 11.453211 7.812557 -0.086321 C 19.885677 14.876237 5.069513 0.670636 C 18.430797 14.798710 5.376649 -0.047727 C 17.980627 14.287403 6.594603 -0.097839 C 16.614910 14.276374 6.905270 -0.150770 C 15.691588 14.783810 6.022695 0.084745 C 10.442541 1.073283 4.785324 -0.151298 C 11.787834 1.097399 4.476422 -0.089422 C 20.298270 5.190621 16.159956 0.672122 C 20.663636 6.594284 15.831638 -0.030731 C 20.590849 7.054056 14.521896 -0.084009 C 20.988819 8.330794 14.214759 -0.149990 C 21.415096 9.219066 15.178532 0.079000 C 21.442178 8.742873 16.491804 -0.148575 C 21.053471 7.474468 16.806001 -0.099239 C 12.690882 0.445903 -0.005295 0.675528 C 11.201528 0.330582 -0.017652 -0.032680 C 10.413648 0.931671 0.960242 -0.094908 C 9.039423 0.834196 0.954947 -0.156120 C 8.388215 0.081426 -0.005295 0.077485 C 19.427674 16.794921 16.638311 -0.154485 C 20.800407 16.936907 16.638311 -0.086321 C 23.493204 14.456169 13.895267 0.670645 C 22.879367 13.134848 14.202403 -0.047731 C 22.237179 12.907513 15.420357 -0.097838 C 21.718264 11.644171 15.731024 -0.150770 C 21.845285 10.598284 14.848449 0.084745 C 7.166195 10.833585 13.611078 -0.151298 C 7.689648 12.073098 13.302176 -0.089422 C 15.462400 1.920649 10.317306 0.672122 C 14.023649 2.104386 10.645624 -0.030731 C 13.624070 2.343183 11.955366 -0.084009 C 12.290968 2.449386 12.262503 -0.149990 C 11.307837 2.384630 11.298730 0.079000 C 11.739679 2.182131 9.985458 -0.148575 C 13.061597 2.070436 9.671261 -0.099239 C 18.137835 4.129084 8.831049 0.675529 C 18.799588 5.468321 8.843406 -0.032681 C 18.535205 6.423394 7.865512 -0.094909 C 19.137515 7.662434 7.870807 -0.156120 C 20.078671 7.986407 8.831049 0.077485 C 5.017329 7.050776 9.838951 -0.154485 C 4.374267 5.829700 9.838951 -0.086321 C 5.673540 2.406674 12.581995 0.670636 C 7.128420 2.484201 12.274859 -0.047727 C 7.578590 2.995508 11.056905 -0.097839 C 8.944307 3.006537 10.746238 -0.150770 C 9.867629 2.499101 11.628813 0.084745 C 15.116676 16.209628 12.866184 -0.151298 C 13.771383 16.185512 13.175086 -0.089422 O 20.780989 12.876688 2.428848 -0.620808 O 5.236069 12.481004 0.300076 -0.767116 O 7.706035 14.031167 1.055560 -0.660190 O 12.326838 16.477060 16.580061 -0.705823 O 1.945327 1.975444 2.817181 -0.691957 O 16.948702 2.667041 4.926536 -0.694465 O 3.588217 1.251092 6.396906 -0.620808 O 9.745338 15.530131 8.525678 -0.767116 O 7.386744 13.815265 7.770194 -0.660190 O 7.957118 13.522294 9.897201 -0.705824 O 20.720672 14.671161 6.008573 -0.691954 O 14.490635 1.004918 3.899218 -0.694463 O 4.778228 4.406223 15.222660 -0.620808 O 20.323148 4.801907 17.351432 -0.767116 O 17.853182 3.251744 16.595948 -0.660190 O 13.232379 0.805851 1.071447 -0.705823 O 23.613890 15.307467 14.834327 -0.691957 O 8.610515 14.615870 12.724972 -0.694465 O 21.971000 16.031819 11.254602 -0.620808 O 15.813879 1.752780 9.125830 -0.767116 O 18.172473 3.467646 9.881314 -0.660190 O 17.602099 3.760617 7.754307 -0.705824 O 4.838545 2.611750 11.642935 -0.691954 O 11.068582 16.277993 13.752290 -0.694463 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Tb 15.431824 0.939101 1.836463 2.107309 127.336422 0.23868152E+04 0.76233240E+05 16.676071 13.007401 2.233256 2.456497 0.999684 72.285561 164.032828 0.721418 0.265824 -1.341464 0.014605 -0.005218 0.019744 0.025106 -0.070433 -0.021082 -0.024489 -0.036770 -0.186735 -0.085388 -0.018792 0.104179 22.032473 22.255866 5.383294 -1.825184 17.691062 0.586533 26.150490 -0.000017 2 Tb 16.659225 1.769059 6.989291 2.107308 127.336429 0.23868162E+04 0.76233278E+05 16.676072 13.007403 2.233257 2.456497 0.999684 72.285571 164.032859 0.721418 0.265824 -1.341464 -0.000598 -0.015498 -0.019743 0.025106 -0.063601 -0.030579 -0.010444 -0.070815 -0.186737 -0.085388 -0.018792 0.104180 22.032471 22.045947 5.467543 -0.135477 17.900981 -1.912309 26.150483 -0.000017 3 Tb 10.127393 16.343810 15.815045 2.107309 127.336415 0.23868151E+04 0.76233234E+05 16.676071 13.007400 2.233256 2.456497 0.999684 72.285561 164.032826 0.721418 0.265824 -1.341464 -0.014605 0.005218 -0.019744 0.025106 -0.070433 -0.021082 -0.024489 -0.036770 -0.186735 -0.085388 -0.018792 0.104179 22.032472 22.255865 5.383294 -1.825184 17.691062 0.586534 26.150488 -0.000017 4 Tb 8.899992 15.513852 10.662217 2.107308 127.336442 0.23868165E+04 0.76233288E+05 16.676073 13.007404 2.233257 2.456497 0.999684 72.285572 164.032865 0.721418 0.265824 -1.341464 0.000598 0.015498 0.019743 0.025106 -0.063601 -0.030579 -0.010444 -0.070815 -0.186736 -0.085388 -0.018792 0.104180 22.032473 22.045950 5.467544 -0.135477 17.900983 -1.912309 26.150485 -0.000017 5 H 5.285833 10.789055 3.800370 0.120780 1.069715 0.74854659E+01 0.71448844E+02 1.659633 1.548186 -0.844456 2.484168 0.999442 3.218021 8.555646 0.534406 1.200766 -0.728638 0.015773 0.024124 0.029776 0.041442 0.007082 0.006307 0.005149 -0.010151 0.035019 -0.015000 -0.001197 0.016198 1.725605 1.381638 0.246065 0.221700 1.878792 0.352529 1.916383 -0.000002 6 H 4.589882 8.675624 4.324619 0.108267 1.160695 0.82245451E+01 0.80706117E+02 1.775038 1.638155 -0.944706 2.426337 0.998313 3.436494 9.389700 0.510132 1.223571 -0.722228 0.002474 -0.008786 0.032756 0.034004 0.006273 0.003928 -0.000757 -0.016127 0.029024 -0.015673 0.005318 0.010355 1.854532 1.356404 0.129198 0.037855 1.757192 -0.338930 2.449999 0.000001 7 H 3.826249 7.977184 0.481886 0.104762 1.171844 0.84475769E+01 0.83616901E+02 1.791042 1.663491 -1.053770 2.369235 0.997006 3.558303 9.828321 0.503738 1.228400 -0.720086 -0.009432 -0.018648 -0.026677 0.033888 0.007176 0.000536 0.002328 -0.015596 0.026153 -0.014961 0.004811 0.010150 1.860573 1.476799 0.293526 0.317500 2.073617 0.341825 2.031304 0.000001 8 H 9.068857 13.165025 17.609144 0.103110 1.317474 0.97611068E+01 0.10044115E+03 1.955675 1.802541 -1.295801 2.255656 0.993868 3.755195 10.667926 0.476860 1.248252 -0.715294 0.000168 0.007118 -0.031913 0.032698 0.000235 -0.000283 0.004344 -0.010549 0.028064 -0.009965 -0.001180 0.011145 2.057377 1.518367 0.116568 0.101928 1.927153 -0.428516 2.726610 -0.000001 9 H 14.730180 15.867589 16.011683 0.108792 1.197832 0.85628960E+01 0.84876957E+02 1.814751 1.672681 -0.993108 2.407039 0.997227 3.463911 9.512212 0.504313 1.225284 -0.721980 -0.017172 -0.019969 -0.029556 0.039588 0.001734 0.000632 0.015978 0.003370 0.012158 -0.016331 -0.000426 0.016757 1.895928 1.887346 0.206594 0.381564 1.577998 0.388396 2.222440 0.000004 10 H 17.015301 16.005805 16.046986 0.108001 1.172987 0.83533186E+01 0.81867738E+02 1.753127 1.625905 -0.894021 2.445664 0.998802 3.375893 9.065212 0.526611 1.186760 -0.731507 0.017523 -0.019541 -0.023051 0.034932 -0.000049 -0.001770 0.015402 0.007664 -0.000758 -0.017539 0.003831 0.013708 1.825738 2.044940 -0.206622 -0.318609 1.502190 0.323405 1.930083 0.000002 11 H 6.543188 0.969109 1.694545 0.111331 1.091690 0.77017881E+01 0.74165112E+02 1.689542 1.574847 -0.830019 2.481800 0.999326 3.320170 8.915640 0.526722 1.207582 -0.726372 0.012701 0.018426 0.027068 0.035122 0.002353 -0.001847 0.013378 0.012820 0.014448 -0.017428 0.004400 0.013028 1.749188 1.885337 0.164556 0.285072 1.470987 0.334284 1.891240 -0.000001 12 H 4.265810 0.720262 1.708666 0.120329 1.032132 0.71228169E+01 0.67834767E+02 1.678702 1.551828 -0.926270 2.445743 0.998625 3.373282 9.260901 0.507270 1.267846 -0.711531 -0.022133 0.014057 0.031819 0.041231 -0.000072 -0.002866 0.011590 0.008480 0.024739 -0.014425 -0.000235 0.014660 1.771358 1.887892 -0.248355 -0.387899 1.526833 0.353793 1.899350 -0.000003 13 H 3.408244 3.680551 1.618643 0.118246 1.116847 0.80128384E+01 0.78551432E+02 1.769240 1.648116 -0.982492 2.418336 0.998058 3.442821 9.573957 0.491493 1.271220 -0.711413 0.005304 -0.029064 -0.027431 0.040316 0.000984 -0.008632 0.006041 -0.017288 0.026861 -0.016523 0.001775 0.014748 1.850087 1.437812 -0.026930 -0.036084 2.217020 0.453148 1.895430 -0.000003 14 H 4.274100 5.772312 1.108515 0.117094 1.186981 0.88231678E+01 0.87358053E+02 1.755463 1.666283 -0.858876 2.472132 0.999188 3.275451 8.740141 0.524232 1.180060 -0.735106 0.018803 0.002210 -0.031948 0.037136 0.004050 -0.013625 0.005066 -0.012774 0.018184 -0.018997 0.004459 0.014538 1.779547 1.537152 0.097159 -0.292985 1.701809 -0.154563 2.099679 0.000003 15 H 18.333217 7.137196 4.661763 0.112698 1.168671 0.84399600E+01 0.83315979E+02 1.780970 1.659467 -0.977039 2.416246 0.997814 3.427444 9.377884 0.507096 1.223568 -0.722584 -0.003678 0.024536 0.026831 0.036544 0.001932 -0.011554 0.006910 -0.014187 0.020857 -0.017455 0.002168 0.015287 1.843076 1.373910 0.127950 -0.033891 2.135080 0.393005 2.020239 0.000002 16 H 17.437058 5.080809 5.163066 0.114233 1.257253 0.91154190E+01 0.92059590E+02 1.889114 1.737441 -1.248866 2.285772 0.995020 3.600780 10.081645 0.488359 1.241865 -0.717350 -0.016518 -0.004664 0.033975 0.038064 -0.000564 -0.010860 0.006549 -0.000960 0.011688 -0.011902 -0.002204 0.014106 1.983609 1.614238 0.190555 -0.364365 1.756387 -0.171080 2.580202 0.000001 17 H 11.297011 14.853759 5.025384 0.120780 1.069716 0.74854807E+01 0.71449021E+02 1.659635 1.548187 -0.844456 2.484168 0.999442 3.218024 8.555656 0.534406 1.200766 -0.728638 -0.028263 -0.005653 -0.029776 0.041442 0.001608 0.007127 0.003936 0.017127 0.035019 -0.015000 -0.001197 0.016198 1.725607 1.979937 0.005945 0.409739 1.280498 0.074445 1.916385 -0.000002 18 H 13.517591 14.712459 4.501135 0.108267 1.160695 0.82245467E+01 0.80706132E+02 1.775037 1.638154 -0.944706 2.426337 0.998313 3.436494 9.389698 0.510132 1.223570 -0.722228 0.007232 -0.005568 -0.032756 0.034004 -0.001042 0.000761 0.003927 0.020326 0.029023 -0.015673 0.005318 0.010355 1.854531 1.790909 -0.045186 -0.300443 1.322687 0.161370 2.449998 0.000001 19 H 14.450201 15.161004 8.343868 0.104762 1.171843 0.84475678E+01 0.83616788E+02 1.791041 1.663490 -1.053769 2.369235 0.997006 3.558302 9.828317 0.503738 1.228400 -0.720086 0.020819 0.001808 0.026677 0.033888 -0.000206 0.002360 -0.000370 0.021191 0.026153 -0.014961 0.004811 0.010150 1.860572 2.193743 0.005787 0.435486 1.356671 0.167338 2.031303 0.000001 20 H 12.244320 15.312244 8.868118 0.103110 1.317473 0.97610980E+01 0.10044104E+03 1.955674 1.802540 -1.295801 2.255656 0.993868 3.755194 10.667924 0.476860 1.248253 -0.715294 -0.006668 0.002495 0.031914 0.032698 -0.003476 0.003926 -0.001881 0.007948 0.028064 -0.009965 -0.001180 0.011145 2.057376 1.951029 -0.057077 -0.359719 1.494491 0.254201 2.726609 -0.000001 21 H 7.627579 11.064875 10.465579 0.108792 1.197831 0.85628865E+01 0.84876844E+02 1.814750 1.672681 -0.993108 2.407039 0.997227 3.463910 9.512210 0.504313 1.225285 -0.721980 0.024928 0.008498 0.029556 0.039588 0.002418 0.015064 -0.005364 -0.000038 0.012158 -0.016331 -0.000426 0.016757 1.895927 1.763736 0.256203 0.502568 1.701606 0.209446 2.222440 0.000004 22 H 6.648186 8.995655 10.430276 0.108001 1.172987 0.83533226E+01 0.81867787E+02 1.753127 1.625906 -0.894021 2.445664 0.998802 3.375893 9.065212 0.526611 1.186760 -0.731507 0.011608 -0.023540 0.023051 0.034932 0.002614 0.013635 -0.007380 -0.005606 -0.000758 -0.017539 0.003831 0.013708 1.825738 1.434642 0.038315 0.181465 2.112488 -0.416140 1.930083 0.000002 23 H 19.942064 10.029308 7.131209 0.111331 1.091690 0.77017876E+01 0.74165100E+02 1.689541 1.574847 -0.830019 2.481800 0.999326 3.320170 8.915637 0.526722 1.207581 -0.726372 -0.021831 -0.004924 -0.027068 0.035122 0.006131 0.011728 -0.006697 -0.006010 0.014448 -0.017428 0.004400 0.013028 1.749187 1.642231 0.262124 0.416410 1.714093 0.140052 1.891239 -0.000001 24 H 21.021245 12.050135 7.117088 0.120329 1.032131 0.71228114E+01 0.67834697E+02 1.678701 1.551827 -0.926267 2.445744 0.998625 3.373281 9.260895 0.507270 1.267846 -0.711531 -0.004802 0.025777 -0.031819 0.041231 0.002880 0.009688 -0.006977 -0.006226 0.024739 -0.014425 -0.000235 0.014660 1.771357 1.405227 -0.054643 0.183858 2.009495 -0.491763 1.899348 -0.000003 25 H 18.593370 13.948595 7.207111 0.118246 1.116844 0.80128159E+01 0.78551160E+02 1.769237 1.648115 -0.982492 2.418336 0.998058 3.442818 9.573947 0.491493 1.271221 -0.711413 0.024998 -0.015748 0.027431 0.040316 -0.005265 0.002392 -0.010261 0.013852 0.026861 -0.016523 0.001775 0.014747 1.850084 2.090300 -0.288800 0.407100 1.564526 -0.202267 1.895425 -0.000003 26 H 16.329617 13.924144 7.717239 0.117094 1.186980 0.88231528E+01 0.87357869E+02 1.755462 1.666282 -0.858875 2.472133 0.999188 3.275449 8.740134 0.524232 1.180060 -0.735106 -0.009054 -0.016627 0.031948 0.037136 -0.001489 -0.000374 -0.014531 0.014830 0.018185 -0.018997 0.004459 0.014538 1.779545 1.746134 0.013286 -0.252568 1.492825 -0.214334 2.099677 0.000003 27 H 9.826440 1.384991 4.163991 0.112698 1.168671 0.84399621E+01 0.83316002E+02 1.780970 1.659467 -0.977039 2.416246 0.997814 3.427444 9.377883 0.507096 1.223567 -0.722584 -0.021401 0.012553 -0.026831 0.036544 -0.003508 0.002109 -0.013296 0.012921 0.020857 -0.017455 0.002168 0.015287 1.843076 2.117939 -0.170659 0.352104 1.391051 -0.177832 2.020239 0.000002 28 H 12.068650 1.450740 3.662688 0.114233 1.257251 0.91154011E+01 0.92059363E+02 1.889112 1.737439 -1.248865 2.285773 0.995020 3.600777 10.081634 0.488359 1.241866 -0.717350 0.010481 0.013592 -0.033975 0.038064 -0.000739 0.002033 -0.012517 -0.000085 0.011687 -0.011902 -0.002204 0.014106 1.983607 1.868400 0.088548 -0.294482 1.502221 -0.274426 2.580199 0.000001 29 H 20.273384 6.493856 13.851138 0.120780 1.069714 0.74854645E+01 0.71448824E+02 1.659633 1.548185 -0.844456 2.484168 0.999442 3.218021 8.555644 0.534406 1.200766 -0.728638 -0.015773 -0.024124 -0.029776 0.041442 0.007082 0.006307 0.005149 -0.010151 0.035019 -0.015000 -0.001197 0.016198 1.725604 1.381638 0.246065 0.221700 1.878792 0.352528 1.916382 -0.000003 30 H 20.969335 8.607287 13.326889 0.108267 1.160695 0.82245451E+01 0.80706116E+02 1.775038 1.638154 -0.944706 2.426337 0.998313 3.436494 9.389699 0.510132 1.223571 -0.722228 -0.002474 0.008786 -0.032756 0.034004 0.006273 0.003928 -0.000757 -0.016127 0.029023 -0.015673 0.005318 0.010355 1.854532 1.356404 0.129198 0.037855 1.757192 -0.338930 2.449999 0.000001 31 H 21.732968 9.305727 17.169622 0.104762 1.171844 0.84475769E+01 0.83616901E+02 1.791042 1.663491 -1.053769 2.369235 0.997006 3.558303 9.828321 0.503738 1.228400 -0.720086 0.009432 0.018648 0.026677 0.033888 0.007176 0.000536 0.002328 -0.015596 0.026153 -0.014961 0.004811 0.010150 1.860573 1.476799 0.293526 0.317500 2.073617 0.341825 2.031304 0.000001 32 H 16.490360 4.117886 0.042364 0.103110 1.317474 0.97611066E+01 0.10044115E+03 1.955675 1.802541 -1.295801 2.255656 0.993868 3.755195 10.667927 0.476860 1.248252 -0.715294 -0.000168 -0.007118 0.031913 0.032698 0.000235 -0.000283 0.004344 -0.010549 0.028064 -0.009965 -0.001180 0.011145 2.057377 1.518367 0.116568 0.101928 1.927153 -0.428516 2.726610 -0.000001 33 H 10.829037 1.415322 1.639825 0.108793 1.197831 0.85628920E+01 0.84876910E+02 1.814750 1.672681 -0.993108 2.407039 0.997227 3.463910 9.512210 0.504313 1.225285 -0.721980 0.017171 0.019969 0.029556 0.039588 0.001734 0.000632 0.015978 0.003370 0.012158 -0.016331 -0.000426 0.016757 1.895927 1.887346 0.206594 0.381564 1.577997 0.388396 2.222439 0.000004 34 H 8.543916 1.277106 1.604522 0.108001 1.172986 0.83533145E+01 0.81867689E+02 1.753127 1.625905 -0.894021 2.445664 0.998802 3.375892 9.065209 0.526611 1.186760 -0.731507 -0.017523 0.019541 0.023051 0.034932 -0.000049 -0.001770 0.015402 0.007664 -0.000758 -0.017539 0.003831 0.013708 1.825737 2.044939 -0.206622 -0.318609 1.502190 0.323405 1.930082 0.000002 35 H 19.016029 16.313802 15.956963 0.111331 1.091690 0.77017922E+01 0.74165156E+02 1.689541 1.574847 -0.830019 2.481800 0.999326 3.320171 8.915641 0.526722 1.207581 -0.726372 -0.012701 -0.018426 -0.027068 0.035122 0.002353 -0.001847 0.013378 0.012820 0.014448 -0.017428 0.004400 0.013028 1.749188 1.885337 0.164556 0.285072 1.470987 0.334284 1.891240 -0.000001 36 H 21.293407 16.562649 15.942842 0.120329 1.032132 0.71228165E+01 0.67834764E+02 1.678702 1.551828 -0.926270 2.445743 0.998625 3.373282 9.260902 0.507270 1.267847 -0.711531 0.022133 -0.014057 -0.031819 0.041231 -0.000072 -0.002866 0.011590 0.008480 0.024739 -0.014425 -0.000235 0.014660 1.771358 1.887892 -0.248355 -0.387899 1.526833 0.353793 1.899350 -0.000003 37 H 22.150973 13.602360 16.032865 0.118246 1.116847 0.80128381E+01 0.78551431E+02 1.769240 1.648117 -0.982492 2.418336 0.998058 3.442821 9.573958 0.491493 1.271220 -0.711413 -0.005304 0.029064 0.027431 0.040316 0.000984 -0.008632 0.006041 -0.017288 0.026861 -0.016523 0.001775 0.014748 1.850087 1.437812 -0.026930 -0.036084 2.217020 0.453148 1.895430 -0.000003 38 H 21.285117 11.510599 16.542993 0.117094 1.186982 0.88231736E+01 0.87358127E+02 1.755464 1.666284 -0.858876 2.472132 0.999188 3.275452 8.740145 0.524232 1.180060 -0.735106 -0.018803 -0.002210 0.031948 0.037136 0.004050 -0.013625 0.005066 -0.012774 0.018185 -0.018997 0.004459 0.014538 1.779547 1.537153 0.097159 -0.292985 1.701809 -0.154563 2.099680 0.000003 39 H 7.226000 10.145715 12.989745 0.112699 1.168670 0.84399589E+01 0.83315963E+02 1.780970 1.659466 -0.977038 2.416246 0.997814 3.427444 9.377883 0.507096 1.223567 -0.722584 0.003678 -0.024536 -0.026831 0.036544 0.001932 -0.011554 0.006910 -0.014187 0.020857 -0.017455 0.002168 0.015287 1.843076 1.373909 0.127950 -0.033891 2.135079 0.393005 2.020239 0.000002 40 H 8.122159 12.202102 12.488442 0.114233 1.257253 0.91154177E+01 0.92059573E+02 1.889114 1.737440 -1.248865 2.285773 0.995020 3.600780 10.081645 0.488359 1.241865 -0.717350 0.016518 0.004664 -0.033975 0.038064 -0.000564 -0.010860 0.006549 -0.000960 0.011688 -0.011902 -0.002204 0.014106 1.983609 1.614238 0.190555 -0.364365 1.756386 -0.171080 2.580202 0.000001 41 H 14.262206 2.429152 12.626124 0.120780 1.069716 0.74854808E+01 0.71449024E+02 1.659635 1.548187 -0.844456 2.484168 0.999442 3.218024 8.555657 0.534406 1.200766 -0.728638 0.028263 0.005653 0.029776 0.041442 0.001608 0.007127 0.003936 0.017127 0.035019 -0.015000 -0.001197 0.016198 1.725607 1.979937 0.005945 0.409739 1.280498 0.074445 1.916386 -0.000002 42 H 12.041626 2.570452 13.150373 0.108267 1.160694 0.82245425E+01 0.80706083E+02 1.775037 1.638154 -0.944706 2.426337 0.998313 3.436493 9.389696 0.510132 1.223571 -0.722228 -0.007232 0.005568 0.032756 0.034004 -0.001042 0.000761 0.003927 0.020326 0.029023 -0.015673 0.005318 0.010355 1.854531 1.790909 -0.045186 -0.300443 1.322687 0.161370 2.449998 0.000001 43 H 11.109016 2.121907 9.307640 0.104762 1.171843 0.84475680E+01 0.83616789E+02 1.791041 1.663490 -1.053769 2.369235 0.997006 3.558302 9.828316 0.503738 1.228400 -0.720086 -0.020819 -0.001808 -0.026677 0.033888 -0.000206 0.002360 -0.000370 0.021191 0.026153 -0.014961 0.004811 0.010150 1.860572 2.193742 0.005787 0.435486 1.356671 0.167338 2.031303 0.000001 44 H 13.314897 1.970667 8.783390 0.103110 1.317473 0.97610984E+01 0.10044104E+03 1.955674 1.802540 -1.295801 2.255656 0.993868 3.755194 10.667922 0.476860 1.248252 -0.715294 0.006668 -0.002495 -0.031914 0.032698 -0.003476 0.003926 -0.001881 0.007948 0.028064 -0.009965 -0.001180 0.011145 2.057376 1.951029 -0.057077 -0.359719 1.494491 0.254201 2.726608 -0.000001 45 H 17.931638 6.218036 7.185929 0.108793 1.197830 0.85628813E+01 0.84876780E+02 1.814749 1.672680 -0.993108 2.407039 0.997227 3.463909 9.512207 0.504313 1.225285 -0.721980 -0.024928 -0.008498 -0.029556 0.039588 0.002418 0.015064 -0.005364 -0.000038 0.012158 -0.016331 -0.000426 0.016757 1.895926 1.763735 0.256203 0.502568 1.701605 0.209446 2.222439 0.000004 46 H 18.911031 8.287256 7.221232 0.108001 1.172986 0.83533172E+01 0.81867718E+02 1.753127 1.625905 -0.894021 2.445664 0.998802 3.375892 9.065208 0.526611 1.186760 -0.731507 -0.011608 0.023540 -0.023051 0.034932 0.002614 0.013635 -0.007380 -0.005606 -0.000758 -0.017539 0.003831 0.013708 1.825737 1.434642 0.038315 0.181465 2.112488 -0.416140 1.930082 0.000002 47 H 5.617153 7.253603 10.520299 0.111331 1.091690 0.77017864E+01 0.74165088E+02 1.689541 1.574847 -0.830019 2.481800 0.999326 3.320170 8.915638 0.526722 1.207581 -0.726372 0.021831 0.004924 0.027068 0.035122 0.006131 0.011728 -0.006697 -0.006010 0.014448 -0.017428 0.004400 0.013028 1.749188 1.642231 0.262124 0.416410 1.714093 0.140052 1.891239 -0.000001 48 H 4.537972 5.232776 10.534420 0.120329 1.032131 0.71228121E+01 0.67834708E+02 1.678701 1.551827 -0.926268 2.445744 0.998625 3.373281 9.260896 0.507270 1.267846 -0.711531 0.004802 -0.025777 0.031819 0.041231 0.002880 0.009688 -0.006977 -0.006226 0.024739 -0.014425 -0.000235 0.014660 1.771357 1.405227 -0.054643 0.183858 2.009495 -0.491763 1.899349 -0.000003 49 H 6.965847 3.334316 10.444397 0.118246 1.116844 0.80128146E+01 0.78551144E+02 1.769237 1.648114 -0.982492 2.418336 0.998058 3.442818 9.573947 0.491493 1.271221 -0.711413 -0.024998 0.015748 -0.027431 0.040316 -0.005265 0.002392 -0.010261 0.013852 0.026861 -0.016523 0.001775 0.014747 1.850084 2.090300 -0.288800 0.407100 1.564526 -0.202267 1.895425 -0.000003 50 H 9.229600 3.358767 9.934269 0.117094 1.186980 0.88231567E+01 0.87357917E+02 1.755462 1.666282 -0.858875 2.472133 0.999188 3.275450 8.740137 0.524232 1.180060 -0.735106 0.009054 0.016627 -0.031948 0.037136 -0.001489 -0.000374 -0.014531 0.014830 0.018185 -0.018997 0.004459 0.014538 1.779546 1.746134 0.013286 -0.252568 1.492825 -0.214334 2.099677 0.000003 51 H 15.732777 15.897920 13.487517 0.112699 1.168670 0.84399569E+01 0.83315938E+02 1.780969 1.659466 -0.977038 2.416246 0.997814 3.427443 9.377880 0.507096 1.223567 -0.722584 0.021401 -0.012553 0.026831 0.036544 -0.003508 0.002109 -0.013296 0.012922 0.020857 -0.017455 0.002168 0.015287 1.843075 2.117938 -0.170659 0.352103 1.391050 -0.177832 2.020238 0.000002 52 H 13.490567 15.832171 13.988820 0.114233 1.257251 0.91154011E+01 0.92059363E+02 1.889112 1.737439 -1.248864 2.285773 0.995020 3.600777 10.081634 0.488359 1.241866 -0.717350 -0.010481 -0.013592 0.033975 0.038064 -0.000739 0.002033 -0.012517 -0.000085 0.011688 -0.011902 -0.002204 0.014106 1.983607 1.868400 0.088548 -0.294482 1.502221 -0.274426 2.580199 0.000001 53 C 5.260947 12.092290 1.491552 0.672122 23.402051 0.22741774E+03 0.46223083E+04 7.696220 5.433811 -0.242003 1.992668 0.999088 21.667847 61.112875 0.618950 0.486873 -1.006736 0.012387 0.064832 -0.023932 0.070209 -0.047350 0.001303 0.009438 0.213391 -0.102623 -0.100979 -0.032858 0.133837 9.996048 5.182476 2.804794 -0.207363 15.039551 -1.877772 9.766117 -0.000005 54 C 4.895581 10.688627 1.819870 -0.030731 38.828151 0.41435197E+03 0.95322357E+04 9.893259 6.697565 0.105820 2.046950 0.999331 26.581311 73.236762 0.655821 0.405972 -1.081412 -0.019993 -0.042909 0.013186 0.049140 -0.005561 0.003097 0.001457 0.009462 0.005196 -0.008838 0.001471 0.007367 13.468702 6.288551 4.483050 0.133572 22.150035 -3.351128 11.967518 -0.000003 55 C 4.968368 10.228855 3.129612 -0.084009 34.418978 0.40126692E+03 0.92496776E+04 9.228826 6.700762 0.046566 1.992722 0.999665 28.551044 81.362439 0.633237 0.419610 -1.061822 -0.005065 -0.019005 -0.016481 0.025661 -0.000033 0.012689 0.024118 0.006261 0.017683 -0.027343 -0.001088 0.028431 11.507303 5.727798 3.284195 0.270901 17.052625 -3.099115 11.741485 -0.000003 56 C 4.570398 8.952117 3.436749 -0.149990 36.726184 0.42391967E+03 0.99256710E+04 9.645565 6.893355 0.102044 2.001896 0.999715 29.614065 85.579889 0.622330 0.420348 -1.059353 0.006681 0.020344 -0.016439 0.026996 -0.000659 0.002763 -0.015519 0.011456 0.081008 -0.023958 -0.007974 0.031931 12.128234 6.185194 4.278803 0.544690 19.041941 -1.379950 11.157569 0.000003 57 C 4.144121 8.063845 2.472976 0.079000 40.583362 0.40659043E+03 0.93460917E+04 10.332589 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0.109158 0.123156 -0.049352 0.003250 -0.034656 0.201250 -0.060200 -0.113748 -0.009236 0.122985 14.325392 8.626146 1.738878 -1.062493 13.967489 -7.140594 20.382541 -0.000005 139 O 7.706035 14.031167 1.055560 -0.660190 42.879287 0.61810485E+03 0.15437509E+05 9.871276 7.795804 0.010468 2.025410 0.996501 29.548988 80.034825 0.665120 0.368715 -1.127654 0.069934 -0.046281 -0.016916 0.085550 0.006162 -0.028192 -0.025514 -0.177112 0.026374 -0.100242 0.007138 0.093103 12.108419 15.204776 -0.946210 -5.743183 7.779008 2.082747 13.341472 -0.000007 140 O 12.326838 16.477060 16.580061 -0.705823 42.729619 0.63711117E+03 0.16007184E+05 9.744767 7.846344 0.205413 2.072949 0.997467 30.200124 81.609186 0.672753 0.362369 -1.134396 0.085420 0.027504 0.035667 0.096567 -0.001430 0.027649 -0.028773 -0.130417 0.071991 -0.084519 0.011915 0.072604 11.695410 14.130735 1.677313 4.819085 6.887143 2.110652 14.068350 -0.000004 141 O 1.945327 1.975444 2.817181 -0.691957 50.439661 0.66596713E+03 0.16863940E+05 10.833753 7.976914 0.383682 2.134345 0.998091 29.869888 80.183465 0.675074 0.358301 -1.141282 0.119746 -0.001180 0.059160 0.133568 -0.049489 0.019661 0.051143 0.034687 -0.002442 -0.085746 0.027433 0.058313 13.935116 9.390248 3.755603 2.412812 15.607567 7.928778 16.807533 -0.000009 142 O 16.948702 2.667041 4.926536 -0.694465 51.571210 0.66319782E+03 0.16851721E+05 11.127626 8.057957 0.014972 2.014926 0.996187 30.298756 82.676954 0.656549 0.367145 -1.129271 0.037390 0.024547 -0.092758 0.102979 -0.060569 0.007034 -0.003926 0.098712 -0.029161 -0.073277 -0.010408 0.083684 14.544416 9.043450 2.639693 -3.316216 10.345626 -4.993886 24.244173 -0.000006 143 O 3.588217 1.251092 6.396906 -0.620808 36.154730 0.53125086E+03 0.12731097E+05 8.681223 7.119292 0.475913 2.193802 0.998064 28.087714 73.680349 0.714389 0.357771 -1.140133 0.062212 -0.015539 -0.015202 0.065900 0.023192 0.058387 -0.016604 -0.116106 -0.021196 -0.098883 0.032212 0.066671 10.322890 14.284574 -1.014003 3.707657 5.939183 -0.858782 10.744912 -0.000010 144 O 9.745338 15.530131 8.525678 -0.767116 53.998154 0.81409013E+03 0.21757351E+05 11.414587 8.919127 -0.022830 1.971359 0.998634 32.387804 90.416091 0.625416 0.366440 -1.130660 0.052501 0.022262 -0.109158 0.123156 0.033906 -0.030951 0.015924 -0.213648 -0.060200 -0.113748 -0.009236 0.122985 14.325388 14.428617 -0.589889 -7.022543 8.165009 1.673561 20.382538 -0.000005 145 O 7.386744 13.815265 7.770194 -0.660190 42.879273 0.61810465E+03 0.15437502E+05 9.871274 7.795803 0.010468 2.025410 0.996501 29.548981 80.034797 0.665120 0.368715 -1.127654 0.016903 -0.082139 0.016916 0.085550 -0.056768 -0.034178 -0.016660 0.136492 0.026374 -0.100242 0.007139 0.093103 12.108415 8.155035 1.883138 -0.206237 14.828742 -6.105688 13.341468 -0.000007 146 O 7.957118 13.522294 9.897201 -0.705824 42.729650 0.63711174E+03 0.16007201E+05 9.744772 7.846348 0.205412 2.072949 0.997467 30.200134 81.609227 0.672753 0.362369 -1.134396 -0.057341 -0.069030 -0.035667 0.096567 -0.046114 -0.016404 0.036376 0.092255 0.071991 -0.084519 0.011915 0.072604 11.695417 9.051613 3.715777 3.753717 11.966280 3.686198 14.068357 -0.000004 147 O 20.720672 14.671161 6.008573 -0.691954 50.439769 0.66596871E+03 0.16863990E+05 10.833769 7.976924 0.383705 2.134350 0.998091 29.869927 80.183608 0.675074 0.358301 -1.141282 -0.043509 -0.111567 -0.059162 0.133568 -0.023771 0.054785 -0.000806 -0.093489 -0.002445 -0.085745 0.027429 0.058317 13.935137 17.341420 0.564481 8.256973 7.656432 -0.713979 16.807560 -0.000009 148 O 14.490635 1.004918 3.899218 -0.694463 51.571391 0.66320019E+03 0.16851797E+05 11.127649 8.057969 0.015003 2.014934 0.996187 30.298820 82.677165 0.656548 0.367145 -1.129272 -0.036708 -0.025555 0.092761 0.102982 -0.009644 -0.001023 0.007994 -0.155064 -0.029156 -0.073275 -0.010407 0.083681 14.544451 11.989893 1.457179 -5.869747 7.399222 -1.217568 24.244237 -0.000006 149 O 4.778228 4.406223 15.222660 -0.620808 36.154726 0.53125073E+03 0.12731093E+05 8.681223 7.119291 0.475912 2.193802 0.998064 28.087709 73.680333 0.714389 0.357771 -1.140133 0.008751 0.063523 -0.015202 0.065900 -0.023377 0.006338 0.060370 0.115958 -0.021197 -0.098883 0.032212 0.066671 10.322890 6.395922 2.152036 0.583976 13.827837 3.760747 10.744911 -0.000010 150 O 20.323148 4.801907 17.351432 -0.767116 53.998171 0.81409044E+03 0.21757361E+05 11.414590 8.919129 -0.022832 1.971359 0.998634 32.387809 90.416113 0.625416 0.366441 -1.130660 0.040215 0.040431 -0.109158 0.123156 -0.049352 0.003250 -0.034656 0.201250 -0.060200 -0.113748 -0.009236 0.122985 14.325393 8.626147 1.738878 -1.062493 13.967490 -7.140594 20.382543 -0.000005 151 O 17.853182 3.251744 16.595948 -0.660190 42.879289 0.61810489E+03 0.15437510E+05 9.871276 7.795804 0.010468 2.025410 0.996501 29.548989 80.034828 0.665120 0.368715 -1.127654 -0.069934 0.046281 0.016916 0.085550 0.006163 -0.028192 -0.025514 -0.177112 0.026374 -0.100242 0.007138 0.093103 12.108419 15.204776 -0.946210 -5.743183 7.779008 2.082747 13.341473 -0.000007 152 O 13.232379 0.805851 1.071447 -0.705823 42.729619 0.63711118E+03 0.16007184E+05 9.744767 7.846345 0.205413 2.072949 0.997467 30.200123 81.609185 0.672753 0.362369 -1.134396 -0.085420 -0.027504 -0.035667 0.096567 -0.001430 0.027649 -0.028773 -0.130417 0.071991 -0.084519 0.011915 0.072604 11.695410 14.130736 1.677313 4.819085 6.887144 2.110653 14.068350 -0.000004 153 O 23.613890 15.307467 14.834327 -0.691957 50.439664 0.66596716E+03 0.16863941E+05 10.833754 7.976914 0.383682 2.134345 0.998091 29.869888 80.183467 0.675074 0.358301 -1.141282 -0.119746 0.001180 -0.059160 0.133568 -0.049489 0.019661 0.051143 0.034687 -0.002441 -0.085746 0.027433 0.058313 13.935117 9.390248 3.755603 2.412813 15.607568 7.928779 16.807534 -0.000009 154 O 8.610515 14.615870 12.724972 -0.694465 51.571215 0.66319788E+03 0.16851723E+05 11.127627 8.057957 0.014972 2.014926 0.996187 30.298756 82.676957 0.656549 0.367145 -1.129271 -0.037390 -0.024547 0.092758 0.102979 -0.060569 0.007034 -0.003926 0.098712 -0.029161 -0.073277 -0.010408 0.083684 14.544418 9.043451 2.639694 -3.316217 10.345627 -4.993887 24.244176 -0.000007 155 O 21.971000 16.031819 11.254602 -0.620808 36.154734 0.53125092E+03 0.12731099E+05 8.681224 7.119293 0.475913 2.193802 0.998064 28.087715 73.680353 0.714389 0.357771 -1.140133 -0.062212 0.015539 0.015202 0.065900 0.023192 0.058387 -0.016604 -0.116106 -0.021196 -0.098883 0.032212 0.066671 10.322891 14.284575 -1.014003 3.707657 5.939184 -0.858782 10.744913 -0.000010 156 O 15.813879 1.752780 9.125830 -0.767116 53.998155 0.81409014E+03 0.21757351E+05 11.414587 8.919127 -0.022831 1.971359 0.998634 32.387804 90.416092 0.625416 0.366440 -1.130660 -0.052501 -0.022262 0.109158 0.123156 0.033906 -0.030951 0.015924 -0.213648 -0.060200 -0.113748 -0.009236 0.122985 14.325389 14.428618 -0.589889 -7.022543 8.165010 1.673561 20.382539 -0.000005 157 O 18.172473 3.467646 9.881314 -0.660190 42.879278 0.61810473E+03 0.15437505E+05 9.871275 7.795803 0.010468 2.025410 0.996501 29.548982 80.034802 0.665120 0.368715 -1.127654 -0.016903 0.082139 -0.016916 0.085550 -0.056768 -0.034178 -0.016660 0.136492 0.026374 -0.100242 0.007139 0.093103 12.108416 8.155036 1.883138 -0.206237 14.828744 -6.105689 13.341469 -0.000007 158 O 17.602099 3.760617 7.754307 -0.705824 42.729645 0.63711166E+03 0.16007199E+05 9.744771 7.846347 0.205412 2.072949 0.997467 30.200134 81.609223 0.672753 0.362369 -1.134396 0.057341 0.069030 0.035667 0.096567 -0.046114 -0.016404 0.036376 0.092255 0.071991 -0.084519 0.011915 0.072604 11.695415 9.051612 3.715777 3.753717 11.966278 3.686198 14.068355 -0.000004 159 O 4.838545 2.611750 11.642935 -0.691954 50.439771 0.66596873E+03 0.16863991E+05 10.833769 7.976924 0.383705 2.134350 0.998091 29.869927 80.183609 0.675074 0.358301 -1.141282 0.043509 0.111567 0.059162 0.133568 -0.023771 0.054785 -0.000806 -0.093489 -0.002445 -0.085745 0.027429 0.058316 13.935138 17.341421 0.564482 8.256974 7.656432 -0.713979 16.807561 -0.000009 160 O 11.068582 16.277993 13.752290 -0.694463 51.571395 0.66320025E+03 0.16851799E+05 11.127649 8.057970 0.015003 2.014934 0.996187 30.298821 82.677169 0.656548 0.367145 -1.129272 0.036708 0.025555 -0.092761 0.102982 -0.009644 -0.001023 0.007994 -0.155064 -0.029156 -0.073275 -0.010407 0.083681 14.544451 11.989894 1.457179 -5.869747 7.399222 -1.217568 24.244238 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000266 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 456442 The rms potential error without charges in kcal/mol is= 3.80004 The rms potential error with partial charges in kcal/mol is= 1.10180 The RRMSE value at monopole order= 0.28994 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09708 The RRMSE value at monopole order with cloud penetration is= 0.28870 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46035 The RRMSE value at dipole order= 0.12114 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45141 The RRMSE value at dipole order with cloud penetration= 0.11879 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.